Task 38687894

Name test_782-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND6811_0
Workunit 31629265
Created 28 Oct 2026, 10:23:35 UTC
Sent 28 Oct 2026, 10:23:41 UTC
Report deadline 2 Nov 2026, 10:23:41 UTC
Received 28 Oct 2026, 10:55:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619058
Run time 20 min 29 sec
CPU time 19 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.32 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:35:23 (2424): wrapper (7.9.26016): starting
04:35:23 (2424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
04:35:24 (2424): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:35:24 (2424): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:54:48 (2424): C:/Windows/system32/cmd.exe exited; CPU time 1146.531250
04:54:48 (2424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 31141463 bytes.
Dumping objects ->
{3835217} normal block at 0x0000020D2CEA5680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000020D2CEA5610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000020D2CEA55A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x0000020D2CEA5990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000020D2CEA57D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x0000020D2EC377C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835129} normal block at 0x0000020D2CE9E510, 8 bytes long.
 Data: <  &#227;,    > 00 00 E3 2C 0D 02 00 00 
{3833963} normal block at 0x0000020D2CE9DBB0, 8 bytes long.
 Data: <&#192;a&#201;.    > C0 61 C9 2E 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020D2CEA1CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020D2CE96A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020D2CEA6B30, 16 bytes long.
 Data: <&#216;r&#234;,            > D8 72 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020D2CEA6590, 16 bytes long.
 Data: <&#176;r&#234;,            > B0 72 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020D2CEA0630, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020D2CEA6EA0, 16 bytes long.
 Data: < r&#234;,            > 88 72 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020D2CEA6E00, 16 bytes long.
 Data: <`r&#234;,            > 60 72 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020D2CEA6720, 16 bytes long.
 Data: <8r&#234;,            > 38 72 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020D2CEA6900, 16 bytes long.
 Data: < r&#234;,            > 10 72 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D2CEA58B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020D2CEA6310, 16 bytes long.
 Data: < &#235;&#232;,            > 18 EB E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D2CEA0270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020D2CEA6D60, 16 bytes long.
 Data: <&#240;&#234;&#232;,            > F0 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D2CEA6DB0, 16 bytes long.
 Data: <&#200;&#234;&#232;,            > C8 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D2CEA6540, 16 bytes long.
 Data: <&#160;&#234;&#232;,            > A0 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D2CEA68B0, 16 bytes long.
 Data: <x&#234;&#232;,            > 78 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D2CEA6130, 16 bytes long.
 Data: <P&#234;&#232;,            > 50 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D2CEA6770, 16 bytes long.
 Data: <(&#234;&#232;,            > 28 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D2CEA0990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020D2CEA61D0, 16 bytes long.
 Data: < &#234;&#232;,            > 00 EA E8 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D2CE8EA00, 320 bytes long.
 Data: <&#208;a&#234;,     	&#234;,    > D0 61 EA 2C 0D 02 00 00 90 09 EA 2C 0D 02 00 00 
{277} normal block at 0x0000020D2CEA6AE0, 16 bytes long.
 Data: <&#240;q&#234;,            > F0 71 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D2CEA60E0, 16 bytes long.
 Data: <&#200;q&#234;,            > C8 71 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D2CEA0870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020D2CEA6CC0, 16 bytes long.
 Data: <&#160;q&#234;,            > A0 71 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D2CEA0510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020D2CEA6090, 16 bytes long.
 Data: <&#232;p&#234;,            > E8 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D2CEA6A90, 16 bytes long.
 Data: <&#192;p&#234;,            > C0 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D2CEA64F0, 16 bytes long.
 Data: < p&#234;,            > 98 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020D2CEA6040, 16 bytes long.
 Data: <pp&#234;,            > 70 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D2CEA5FF0, 16 bytes long.
 Data: <Hp&#234;,            > 48 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D2CEA69A0, 16 bytes long.
 Data: < p&#234;,            > 20 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D2CEA6A40, 16 bytes long.
 Data: <&#224;Z&#234;,            > E0 5A EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D2CEA5AE0, 40 bytes long.
 Data: <@j&#234;,    &#192;w&#195;.    > 40 6A EA 2C 0D 02 00 00 C0 77 C3 2E 0D 02 00 00 
{263} normal block at 0x0000020D2CEA65E0, 16 bytes long.
 Data: < p&#234;,            > 00 70 EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D2CEA6C70, 16 bytes long.
 Data: <&#216;o&#234;,            > D8 6F EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D2CEA0930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020D2CEA6EF0, 16 bytes long.
 Data: <&#176;o&#234;,            > B0 6F EA 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D2CEA6FB0, 992 bytes long.
 Data: <&#240;n&#234;,    0	&#234;,    > F0 6E EA 2C 0D 02 00 00 30 09 EA 2C 0D 02 00 00 
{95} normal block at 0x0000020D2CEA0E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020D2CE9E240, 16 bytes long.
 Data: <&#208;&#249;&#233;,            > D0 F9 E9 2C 0D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020D2CE9F9D0, 40 bytes long.
 Data: <@&#226;&#233;,    p &#234;,    > 40 E2 E9 2C 0D 02 00 00 70 0E EA 2C 0D 02 00 00 
{72} normal block at 0x0000020D2CE9DFC0, 16 bytes long.
 Data: < &#234;&#239;f&#246;           > 80 EA EF 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020D2CE9DA70, 16 bytes long.
 Data: <@&#233;&#239;f&#246;           > 40 E9 EF 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020D2CE9D9D0, 16 bytes long.
 Data: <&#248;W&#236;f&#246;           > F8 57 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020D2CE9E4C0, 16 bytes long.
 Data: <&#216;W&#236;f&#246;           > D8 57 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020D2CE9DA20, 16 bytes long.
 Data: <P &#236;f&#246;           > 50 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020D2CE9E470, 16 bytes long.
 Data: <0 &#236;f&#246;           > 30 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020D2CE9DD40, 16 bytes long.
 Data: <&#224; &#236;f&#246;           > E0 02 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020D2CE9E420, 16 bytes long.
 Data: <  &#236;f&#246;           > 10 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D2CE9E3D0, 16 bytes long.
 Data: <p &#236;f&#246;           > 70 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D2CE9DB60, 16 bytes long.
 Data: < &#192;&#234;f&#246;           > 18 C0 EA 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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